GENERAL INFO

Title: 000212616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1016.85929940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0928 -1.7405 0.2603 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8556 -124.4792 -135.6016 -0.7581 14.9391 -1.9520

JOB |

Energies

Energy Value Units
SCF Done: -1016.85927469 Eh
Zero-point correction 0.381338 Eh
Thermal correction to Energy 0.402264 Eh
Thermal correction to Enthalpy 0.403208 Eh
Thermal correction to Gibbs Free Energy 0.329009 Eh
Sum of electronic and zero-point Energies -1016.477937 Eh
Sum of electronic and thermal Energies -1016.457011 Eh
Sum of electronic and thermal Enthalpies -1016.456067 Eh
Sum of electronic and thermal Free Energies -1016.530265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5088 -1.5808 0.5892 1.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8985 -122.9535 -133.3227 1.0711 12.4194 0.4116

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